rs_methods Module Reference

numerical operations on real-space grid More...

Functions/Subroutines
subroutine, public	derive_fdm_cd3 (f, df, rs_grid)
	2nd order finite difference derivative of a function on realspace grid
subroutine, public	derive_fdm_cd5 (f, df, rs_grid)
	4th order finite difference derivative of a function on realspace grid
subroutine, public	derive_fdm_cd7 (f, df, rs_grid)
	6th order finite difference derivative of a function on realspace grid
subroutine, public	setup_grid_axes (pw_grid, x_glbl, y_glbl, z_glbl, x_locl, y_locl, z_locl)
	returns the global axes and the portion of the axes that are local to the current mpi rank
subroutine, public	pw_mollifier (pw_pool, zeta, x_glbl, y_glbl, z_glbl, pw_in, pw_out)
	convolutes a function with a smoothing kernel K_\zeta v * K_\zeta K_\zeta is the standard mollifier defined as: K_\zeta(x) = \frac{1}{\zeta^3} K(\frac{x}{\zeta}) where K(x) = \kappa \exp (\frac{1}{|x|^2 - 1}), if |x| <= 1 = 0, otherwise

Detailed Description

numerical operations on real-space grid

History

12.2014 created [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Function/Subroutine Documentation

derive_fdm_cd3()

subroutine, public rs_methods::derive_fdm_cd3	(	type(pw_r3d_rs_type), intent(in)	f,
		type(pw_r3d_rs_type), dimension(3), intent(inout)	df,
		type(realspace_grid_type), intent(in)	rs_grid
	)

2nd order finite difference derivative of a function on realspace grid

Parameters

f	input function
df	derivative of f
rs_grid	real-space grid

History:

• Creation (15.11.2013,MK)
• Refactored and moved here from qs_sccs.F (12.2014, Hossein Bani-Hashemian)

Author

Matthias Krack (MK)

Version

1.0

Definition at line 59 of file rs_methods.F.

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derive_fdm_cd5()

subroutine, public rs_methods::derive_fdm_cd5	(	type(pw_r3d_rs_type), intent(in)	f,
		type(pw_r3d_rs_type), dimension(3), intent(inout)	df,
		type(realspace_grid_type), intent(in)	rs_grid
	)

4th order finite difference derivative of a function on realspace grid

Parameters

f	input function
df	derivative of f
rs_grid	real-space grid

History:

• Creation (15.11.2013,MK)
• Refactored and moved here from qs_sccs.F (12.2014, Hossein Bani-Hashemian)

Author

Matthias Krack (MK)

Version

1.0

Definition at line 128 of file rs_methods.F.

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derive_fdm_cd7()

subroutine, public rs_methods::derive_fdm_cd7	(	type(pw_r3d_rs_type), intent(in)	f,
		type(pw_r3d_rs_type), dimension(3), intent(inout)	df,
		type(realspace_grid_type), intent(in)	rs_grid
	)

6th order finite difference derivative of a function on realspace grid

Parameters

f	input function
df	derivative of f
rs_grid	real-space grid

History:

• Creation (15.11.2013,MK)
• Refactored and moved here from qs_sccs.F (12.2014, Hossein Bani-Hashemian)

Author

Matthias Krack (MK)

Version

1.0

Definition at line 197 of file rs_methods.F.

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setup_grid_axes()

subroutine, public rs_methods::setup_grid_axes	(	type(pw_grid_type), intent(in)	pw_grid,
		real(dp), dimension(:), intent(out), allocatable	x_glbl,
		real(dp), dimension(:), intent(out), allocatable	y_glbl,
		real(dp), dimension(:), intent(out), allocatable	z_glbl,
		real(dp), dimension(:), intent(out), allocatable	x_locl,
		real(dp), dimension(:), intent(out), allocatable	y_locl,
		real(dp), dimension(:), intent(out), allocatable	z_locl
	)

returns the global axes and the portion of the axes that are local to the current mpi rank

Parameters

pw_grid	plane wave grid
x_glbl	x grid vector of the simulation box
y_glbl	y grid vector of the simulation box
z_glbl	z grid vector of the simulation box
x_locl	x grid vector of the simulation box local to this process
y_locl	y grid vector of the simulation box local to this process
z_locl	z grid vector of the simulation box local to this process

History

07.2014 created [Hossein Bani-Hashemian] 07.2015 moved here from dirichlet_bc_utils.F [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Definition at line 273 of file rs_methods.F.

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pw_mollifier()

subroutine, public rs_methods::pw_mollifier	(	type(pw_pool_type), intent(in), pointer	pw_pool,
		real(dp), intent(in)	zeta,
		real(dp), dimension(:), intent(in), allocatable	x_glbl,
		real(dp), dimension(:), intent(in), allocatable	y_glbl,
		real(dp), dimension(:), intent(in), allocatable	z_glbl,
		type(pw_r3d_rs_type), intent(in)	pw_in,
		type(pw_r3d_rs_type), intent(inout)	pw_out
	)

convolutes a function with a smoothing kernel K_\zeta v * K_\zeta K_\zeta is the standard mollifier defined as: K_\zeta(x) = \frac{1}{\zeta^3} K(\frac{x}{\zeta}) where K(x) = \kappa \exp (\frac{1}{|x|^2 - 1}), if |x| <= 1 = 0, otherwise

Parameters

pw_pool	pool of pw grid
zeta	parameter \zeta defining the width of the mollifier
x_glbl	x grid vector of the simulation box
y_glbl	y grid vector of the simulation box
z_glbl	z grid vector of the simulation box
pw_in	the input function
pw_out	the convoluted function

History

10.2014 created [Hossein Bani-Hashemian] 07.2015 moved here from ps_implicit_methods.F [Hossein Bani-Hashemian]

Author

Mohammad Hossein Bani-Hashemian

Definition at line 365 of file rs_methods.F.

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